CID 5006648

763124-79-4

Structural Information

Molecular Formula
C14H13N3O4S
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)CSC2=CC=CC=N2
InChI
InChI=1S/C14H13N3O4S/c1-21-12-6-5-10(17(19)20)8-11(12)16-13(18)9-22-14-4-2-3-7-15-14/h2-8H,9H2,1H3,(H,16,18)
InChIKey
RFBXMQVXXYWQOJ-UHFFFAOYSA-N
Compound name
N-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.06268 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06996 168.4
[M+Na]+ 342.05190 173.6
[M-H]- 318.05540 173.7
[M+NH4]+ 337.09650 180.1
[M+K]+ 358.02584 165.6
[M+H-H2O]+ 302.05994 163.7
[M+HCOO]- 364.06088 187.7
[M+CH3COO]- 378.07653 200.2
[M+Na-2H]- 340.03735 173.5
[M]+ 319.06213 169.4
[M]- 319.06323 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.